Li3Co3OF7
Li3Co3OF7 is a metastable, semiconducting layered lithium transition-metal oxyfluoride used in the study of advanced battery materials.
About Li3Co3OF7
Li3Co3OF7 belongs to the class of layered lithium transition-metal oxides, characterized by its complex anionic framework incorporating both oxygen and fluorine. As a semiconducting material, it represents a unique intersection of transition metal chemistry and halide-doped oxide structures, which are of significant interest for ion-conduction pathways.
While this compound is considered metastable, its structural diversity is evidenced by multiple reported configurations across various databases. Its specific arrangement of cobalt and lithium ions within the layered lattice makes it a subject of investigation for researchers looking to optimize electrochemical performance in energy storage systems.
Key Properties
Cross-validated computational properties for Li3Co3OF7, aggregated across 3 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Reported Structures
Lowest-energy structures reported for Li3Co3OF7, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| Cm (No. 8) | monoclinic | 2.77 | 0.0399 | -5.750 | 3.65 |
| Cc (No. 9) | monoclinic | 2.80 | 0.0417 | -5.748 | 3.64 |
| R3m (No. 160) | trigonal | 2.64 | 0.0424 | -5.747 | 3.62 |
| P1 (No. 1) | triclinic | 0.11 | 1.7314 | -4.058 | 3.64 |
| R3m (No. 160) | — | — | — | — | — |
| Cc (No. 9) | Monoclinic | — | — | — | 3.64 |
| Cc (No. 9) | Monoclinic | — | — | — | 3.84 |
| Cc (No. 9) | Monoclinic | — | — | — | 3.82 |
| R3m (No. 160) | — | — | — | — | — |
| Cm (No. 8) | Monoclinic | — | — | — | 3.65 |
| Cm (No. 8) | Monoclinic | — | — | — | 3.84 |
| R3m (No. 160) | Trigonal | — | — | — | 3.62 |
Applications
Where Li3Co3OF7 is used.
Frequently Asked Questions
Common questions about Li3Co3OF7, answered from cross-validated data.
What is Li3Co3OF7?
Li3Co3OF7 is a metastable, semiconducting layered lithium transition-metal oxyfluoride used in the study of advanced battery materials.
What is Li3Co3OF7 used for?
What is the band gap of Li3Co3OF7?
Is Li3Co3OF7 a metal, semiconductor, or insulator?
Is Li3Co3OF7 thermodynamically stable?
What is the crystal structure of Li3Co3OF7?
What is the density of Li3Co3OF7?
How many polymorphs of Li3Co3OF7 are known?
What elements does Li3Co3OF7 contain?
Where does the data for Li3Co3OF7 come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Unlike the widely commercialized LiCoO2 or the spinel-structured LiMn2O4, Li3Co3OF7 incorporates fluorine into its anionic sublattice, which differentiates its electronic and structural stability from the more conventional binary oxide members like LiNiO2 or LiMnO2.
Related Compounds
Other Layered Lithium Transition-Metal Oxides in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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